Compound information
- Natural Products
- ZC59555
- Molecular Formula
- C8H8O3S
- Molecular Weight
- 184.019415116 g/mol
- Structure
-
- IUPAC Name
- 3-methylsulfonylbenzaldehyde
- InChI
- InChI=1S/C8H8O3S/c1-12(10,11)8-4-2-3-7(5-8)6-9/h2-6H,1H3
- InChI Key
- OVSMURBVBQUOSF-UHFFFAOYSA-N
- SMILES
- CS(=O)(=O)c1cccc(C=O)c1
- Source
- ZINC000034101849
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 51.21 Å2 | LogP | 0.52 |
| LogS | -2.062 | LogD | 0.494 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.086 | Pgp substrate | 0.061 |
| HIA | 0.958 | F20 % | 0.994 |
| F30 % | 0.976 | Caco-2 | -4.868 |
| MDCK | -4.91 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.936 | PPB | 57.087 |
| VD | 0.664 | Fu | 0.306 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.048 | CYP1A2 substrate | 0.529 |
| CYP2A6 substrate | 0.562 | CYP2B6 substrate | 0.69 |
| CYP2C19 inhibitor | 0.056 | CYP2C19 substrate | 0.807 |
| CYP2C8 substrate | 0.621 | CYP2C9 inhibitor | 0.01 |
| CYP2C9 substrate | 0.074 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.772 | CYP2E1 substrate | 0.932 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.083 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.473 | CL | 0.883 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.961 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.418 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.016 | Eye Corrosion | 0.985 |
| Eye Irritation | 0.989 | Respiratory Toxicity | 0.401 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.699 | IGC50 | 2.941 |
| LC50FM | 3.591 | LC50DM | 3.947 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.131 | NR-AR-LBD | 0.195 |
| NR-AhR | 0.009 | NR-Aromatase | 0.043 |
| NR-ER | 0.167 | NR-ER-LBD | 0.254 |
| NR-PPAR-gamma | 0.185 | SR-ARE | 0.144 |
| SR-ATAD5 | 0.24 | SR-HSE | 0.044 |
| SR-MMP | 0.024 | SR-p53 | 0.015 |
Similar covalent drugs
No similar covalent drugs found for this compound.